2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene

C13H7Br2ClF2 — CID 114024911

IUPAC2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene
SMILESFc1ccc(C(Br)c2ccc(Cl)cc2Br)cc1F
InChIInChI=1S/C13H7Br2ClF2/c14-10-6-8(16)2-3-9(10)13(15)7-1-4-11(17)12(18)5-7/h1-6,13H
InChIKeyXQYBFSWZNIFGNN-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.86
Rot. Bonds2

About 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene

2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene (PubChem CID 114024911) has the molecular formula C13H7Br2ClF2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene.

Molecular Properties

Compound Name2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene
PubChem CID114024911
Molecular FormulaC13H7Br2ClF2
Molecular Weight396.46 g/mol
Exact Mass393.86
IUPAC Name2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene
SMILESFc1ccc(C(Br)c2ccc(Cl)cc2Br)cc1F
InChIInChI=1S/C13H7Br2ClF2/c14-10-6-8(16)2-3-9(10)13(15)7-1-4-11(17)12(18)5-7/h1-6,13H
InChIKeyXQYBFSWZNIFGNN-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435640
2-bromo-1-[bromo-(3-bromo-4-methoxyphenyl)methyl]-4-chlorobenzene
CID 114024894
6-bromo-7-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441557
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene
CID 114028122
2-bromo-4-chloro-1-[chloro-(4-fluorophenyl)methyl]benzene
CID 107991413
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900
2-bromo-4-chloro-1-[chloro-(4-fluoro-3-methylphenyl)methyl]benzene
CID 107992000
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
4-[bromo-(4-bromophenyl)methyl]-1,2-difluorobenzene
CID 55199317
4-bromo-1-[bromo-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 63437201
2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene
CID 82879565
2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene
CID 107991967

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene?
The IUPAC name of 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene (CID 114024911) is 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene.
What is the SMILES notation for 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene?
The canonical SMILES for 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene is Fc1ccc(C(Br)c2ccc(Cl)cc2Br)cc1F.
What is the InChIKey of 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene?
The InChIKey is XQYBFSWZNIFGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2ClF2/c14-10-6-8(16)2-3-9(10)13(15)7-1-4-11(17)12(18)5-7/h1-6,13H.
What are the key properties of 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene?
2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene has a molecular weight of 396.46 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene is sourced from PubChem (CID 114024911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).